CID 2453622

733796-15-1

Structural Information

Molecular Formula
C14H18ClNO6S
SMILES
CCOC(=O)C1=C(SC(=C1C)C(=O)OCCOC)NC(=O)CCl
InChI
InChI=1S/C14H18ClNO6S/c1-4-21-13(18)10-8(2)11(14(19)22-6-5-20-3)23-12(10)16-9(17)7-15/h4-7H2,1-3H3,(H,16,17)
InChIKey
BEOFEXXTXNZDAX-UHFFFAOYSA-N
Compound name
4-O-ethyl 2-O-(2-methoxyethyl) 5-[(2-chloroacetyl)amino]-3-methylthiophene-2,4-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

363.05432 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.06160 180.5
[M+Na]+ 386.04354 187.3
[M-H]- 362.04704 184.5
[M+NH4]+ 381.08814 196.2
[M+K]+ 402.01748 184.7
[M+H-H2O]+ 346.05158 175.3
[M+HCOO]- 408.05252 194.1
[M+CH3COO]- 422.06817 212.5
[M+Na-2H]- 384.02899 176.6
[M]+ 363.05377 191.9
[M]- 363.05487 191.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.